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PUBCHEM-ZINC06168033

 MMsINC code: MMs03576582
Type: Neutral
Formula: C21H23F2NO3
SMILES:   Fc1cc(F)ccc1C(N1CCCCC1C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C21H23F2NO3/c1-2-27-19-9-4-3-7-16(19)20(15-11-10-14(22)13-17(15)23)24-12-6-5-8-18(24)21(25)26/h3-4,7,9-11,13,18,20H,2,5-6,8,12H2,1H3,(H,25,26)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.415 g/mol  logS: -4.74177  SlogP: 4.4875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3621  Sterimol/B1: 2.2039  Sterimol/B2: 5.27346  Sterimol/B3: 7.13618
  Sterimol/B4: 7.84748  Sterimol/L: 13.5488 
 
 Surface and Volume Properties
  Accessible surface: 586.983  Positive charged surface: 368.739  Negative charged surface: 218.244  Volume: 345.375
  Hydrophobic surface: 500.281  Hydrophilic surface: 86.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.